Structure of molecule 830

Molecule card · MolClass #830

LOPAC 00136

LOPAC 00136: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Oxymetazoline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Oxymetazoline hydrochlorideFlucanozole Synergizer · compound_name
66259P.falciparum Sensitivity · compound_name
856146Antifungal Pump Inhibitors · compound_name
856146Mitochondrial Fusion · compound_name
MolClass ID
830
InChIKey
WYWIFABBXFUGLM-UHFFFAOYSA-N
Canonical SMILES
Cc2cc(c(O)c(C)c2(CC1=NCCN1))C(C)(C)C
Standard InChI
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
Stored Murcko scaffold
N1=C(NCC1)Cc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
44.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.362
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 861

  • Flucanozole Synergizer

    Dataset #3 · Oxymetazoline hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 66259

  • Antifungal Pump Inhibitors

    Dataset #18 · 856146

  • Mitochondrial Fusion

    Dataset #19 · 856146